(2S)-2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol

C26H45NO3 — CID 67606683

IUPAC(2S)-2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol
SMILESCOc1cc(OCCCCCCCC(C)C)ccc1CC[C@@](N)(CO)CC1CCC1
InChIInChI=1S/C26H45NO3/c1-21(2)10-7-5-4-6-8-17-30-24-14-13-23(25(18-24)29-3)15-16-26(27,20-28)19-22-11-9-12-22/h13-14,18,21-22,28H,4-12,15-17,19-20,27H2,1-3H3/t26-/m0/s1
InChIKeyUSESJTFABXZCTM-SANMLTNESA-N
MW419.65 g/mol
LogP5.88
Rot. Bonds16

About (2S)-2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol

(2S)-2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol (PubChem CID 67606683) has the molecular formula C26H45NO3 and a molecular weight of 419.65 g/mol. Its IUPAC name is (2S)-2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol
PubChem CID67606683
Molecular FormulaC26H45NO3
Molecular Weight419.65 g/mol
Exact Mass419.34
IUPAC Name(2S)-2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol
SMILESCOc1cc(OCCCCCCCC(C)C)ccc1CC[C@@](N)(CO)CC1CCC1
InChIInChI=1S/C26H45NO3/c1-21(2)10-7-5-4-6-8-17-30-24-14-13-23(25(18-24)29-3)15-16-26(27,20-28)19-22-11-9-12-22/h13-14,18,21-22,28H,4-12,15-17,19-20,27H2,1-3H3/t26-/m0/s1
InChIKeyUSESJTFABXZCTM-SANMLTNESA-N
XLogP5.88
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.65
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
CID 67608514
2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-[(2S)-6-methylheptan-2-yl]oxyphenyl]butan-1-ol
CID 67606714
(2S)-2-amino-2-[2-[2-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-4-methylpentan-1-ol
CID 67606430
2-amino-2-(cyclobutylmethyl)-4-[3-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol
CID 67608990
2-amino-2-(cyclobutylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
CID 67606375
(2S)-2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(7-methyloctoxy)phenyl]butan-1-ol
CID 67606205
2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
CID 67608435
(2S)-2-amino-2-[2-[4-(5,9-dimethyldecoxy)-2-methoxyphenyl]ethyl]-3-methylbutan-1-ol
CID 67608481
5-[3-amino-3-(cyclopropylmethyl)-4-hydroxybutyl]-2-(7-methyloctoxy)phenol
CID 67606667
2-amino-2-[2-[2-methoxy-4-[(2S)-6-methylheptan-2-yl]oxyphenyl]ethyl]-4-methylpentan-1-ol
CID 67605906
(2S)-2-amino-2-(cyclopropylmethyl)-4-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]butan-1-ol
CID 67607377
2-amino-2-(cyclopropylmethyl)-4-[4-(2,6-dimethylheptoxy)-3-methoxyphenyl]butan-1-ol
CID 67606722

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol?
The IUPAC name of (2S)-2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol (CID 67606683) is (2S)-2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol.
What is the SMILES notation for (2S)-2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol?
The canonical SMILES for (2S)-2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol is COc1cc(OCCCCCCCC(C)C)ccc1CC[C@@](N)(CO)CC1CCC1.
What is the InChIKey of (2S)-2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol?
The InChIKey is USESJTFABXZCTM-SANMLTNESA-N. The full InChI is InChI=1S/C26H45NO3/c1-21(2)10-7-5-4-6-8-17-30-24-14-13-23(25(18-24)29-3)15-16-26(27,20-28)19-22-11-9-12-22/h13-14,18,21-22,28H,4-12,15-17,19-20,27H2,1-3H3/t26-/m0/s1.
What are the key properties of (2S)-2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol?
(2S)-2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol has a molecular weight of 419.65 g/mol, XLogP of 5.88, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol is sourced from PubChem (CID 67606683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).